12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl 2,2,5-trimethylhexanoate

C32H50O5 — CID 164597473

IUPAC12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl 2,2,5-trimethylhexanoate
SMILESCc1c(C)c2ccc(OCCCCCCCCCCCCOC(=O)C(C)(C)CCC(C)C)cc2oc1=O
InChIInChI=1S/C32H50O5/c1-24(2)19-20-32(5,6)31(34)36-22-16-14-12-10-8-7-9-11-13-15-21-35-27-17-18-28-25(3)26(4)30(33)37-29(28)23-27/h17-18,23-24H,7-16,19-22H2,1-6H3
InChIKeyNPHNMQBDVCDSIZ-UHFFFAOYSA-N
MW514.75 g/mol
LogP8.70
Rot. Bonds18

About 12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl 2,2,5-trimethylhexanoate

12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl 2,2,5-trimethylhexanoate (PubChem CID 164597473) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is 12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl 2,2,5-trimethylhexanoate.

Molecular Properties

Compound Name12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl 2,2,5-trimethylhexanoate
PubChem CID164597473
Molecular FormulaC32H50O5
Molecular Weight514.75 g/mol
Exact Mass514.37
IUPAC Name12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl 2,2,5-trimethylhexanoate
SMILESCc1c(C)c2ccc(OCCCCCCCCCCCCOC(=O)C(C)(C)CCC(C)C)cc2oc1=O
InChIInChI=1S/C32H50O5/c1-24(2)19-20-32(5,6)31(34)36-22-16-14-12-10-8-7-9-11-13-15-21-35-27-17-18-28-25(3)26(4)30(33)37-29(28)23-27/h17-18,23-24H,7-16,19-22H2,1-6H3
InChIKeyNPHNMQBDVCDSIZ-UHFFFAOYSA-N
XLogP8.70
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate
CID 164597251
8-(3-fluoro-4-methyl-2-oxochromen-7-yl)oxyoctyl propanoate
CID 164597371
3,4-dimethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 11843295
tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 883280
propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 882841
2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide
CID 904599
2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde
CID 11148965
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide
CID 770841
(2R)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid
CID 92509236
7-[[3-(1-methoxyethyl)-1,2-oxazol-5-yl]methoxy]-3,4-dimethylchromen-2-one
CID 15066951
(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid
CID 906552
4-tert-butyl-N-[1-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropyl]piperidin-4-yl]benzamide
CID 20539723

Frequently Asked Questions

What is the IUPAC name of 12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl 2,2,5-trimethylhexanoate?
The IUPAC name of 12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl 2,2,5-trimethylhexanoate (CID 164597473) is 12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl 2,2,5-trimethylhexanoate.
What is the SMILES notation for 12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl 2,2,5-trimethylhexanoate?
The canonical SMILES for 12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl 2,2,5-trimethylhexanoate is Cc1c(C)c2ccc(OCCCCCCCCCCCCOC(=O)C(C)(C)CCC(C)C)cc2oc1=O.
What is the InChIKey of 12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl 2,2,5-trimethylhexanoate?
The InChIKey is NPHNMQBDVCDSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O5/c1-24(2)19-20-32(5,6)31(34)36-22-16-14-12-10-8-7-9-11-13-15-21-35-27-17-18-28-25(3)26(4)30(33)37-29(28)23-27/h17-18,23-24H,7-16,19-22H2,1-6H3.
What are the key properties of 12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl 2,2,5-trimethylhexanoate?
12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl 2,2,5-trimethylhexanoate has a molecular weight of 514.75 g/mol, XLogP of 8.70, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl 2,2,5-trimethylhexanoate is sourced from PubChem (CID 164597473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).